Materials Data on Fe2NiO4 by Materials Project

Abstract

NiFe2O4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.80–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.78–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.78–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.27 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.80–2.10 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Fe–O bond distances ranging from 1.78–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.25 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.33 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.20 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.28 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ni–O bond distances ranging from 1.83–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.83–2.36 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–2.34 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.31 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.32 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.34 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Fe3+ and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to th